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Sm3Al3Pd2

Alexandria ALEX

Alex-ID: agm009779585 · Space group: Cmcm (#63)

Basic Information

Formula
Sm3Al3Pd2
Alex-ID
agm009779585
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
358.18
ų
Cell a
5.6356
Å
Cell b
5.6356
Å
Cell c
15.2677
Å
α angle
90.00
°
β angle
90.00
°
γ angle
132.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Al3Pd2
Sm
6.00 · 37.5%
Al
6.00 · 37.5%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.6847
eV/atom
Corrected total energy
-82.5413
eV
Raw total energy
-82.5413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
12.7476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_64_spg63

Decomposition

SmAlPd SmAl

Computed at

2024-05-10 22:52:39.147098

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009779585).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009779585
data_agm009779585
_cell_length_a     5.63558
_cell_length_b     5.63558
_cell_length_c     15.26769
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.38123
_cell_volume       358.18305
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.08243 0.91757 0.88899 1.00000
  Sm2 Sm 0.91757 0.08243 0.38899 1.00000
  Sm3 Sm 0.08243 0.91757 0.61101 1.00000
  Sm4 Sm 0.91757 0.08243 0.11101 1.00000
  Sm5 Sm 0.37301 0.62699 0.75000 1.00000
  Sm6 Sm 0.62699 0.37301 0.25000 1.00000
  Al1 Al 0.37305 0.62695 0.96519 1.00000
  Al2 Al 0.62695 0.37305 0.46519 1.00000
  Al3 Al 0.37305 0.62695 0.53481 1.00000
  Al4 Al 0.62695 0.37305 0.03481 1.00000
  Al5 Al 0.67040 0.32960 0.75000 1.00000
  Al6 Al 0.32960 0.67040 0.25000 1.00000
  Pd1 Pd 0.20589 0.79411 0.39826 1.00000
  Pd2 Pd 0.79411 0.20589 0.89826 1.00000
  Pd3 Pd 0.20589 0.79411 0.10174 1.00000
  Pd4 Pd 0.79411 0.20589 0.60174 1.00000
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